2-(1-cyclopropyltetrazol-5-yl)sulfanylbutanoic acid

C8H12N4O2S — CID 43235096

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanylbutanoic acid
SMILESCCC(Sc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C8H12N4O2S/c1-2-6(7(13)14)15-8-9-10-11-12(8)5-3-4-5/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyPMKTUBSPILQSMX-UHFFFAOYSA-N
MW228.28 g/mol
LogP0.96
Rot. Bonds5

About 2-(1-cyclopropyltetrazol-5-yl)sulfanylbutanoic acid

2-(1-cyclopropyltetrazol-5-yl)sulfanylbutanoic acid (PubChem CID 43235096) has the molecular formula C8H12N4O2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanylbutanoic acid
PubChem CID43235096
Molecular FormulaC8H12N4O2S
Molecular Weight228.28 g/mol
Exact Mass228.07
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanylbutanoic acid
SMILESCCC(Sc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C8H12N4O2S/c1-2-6(7(13)14)15-8-9-10-11-12(8)5-3-4-5/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyPMKTUBSPILQSMX-UHFFFAOYSA-N
XLogP0.96
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanylbutanoic acid?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanylbutanoic acid (CID 43235096) is 2-(1-cyclopropyltetrazol-5-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanylbutanoic acid is CCC(Sc1nnnn1C1CC1)C(=O)O.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanylbutanoic acid?
The InChIKey is PMKTUBSPILQSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S/c1-2-6(7(13)14)15-8-9-10-11-12(8)5-3-4-5/h5-6H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanylbutanoic acid?
2-(1-cyclopropyltetrazol-5-yl)sulfanylbutanoic acid has a molecular weight of 228.28 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanylbutanoic acid is sourced from PubChem (CID 43235096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).